[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate

C33H38O11 — CID 11578068

IUPAC[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)/C=C/c1ccccc1)[C@H]3OC(=O)c1ccoc1
InChIInChI=1S/C33H38O11/c1-20(34)40-19-32-25(41-21(2)35)13-15-31(5,38)33(32)28(43-29(37)23-14-16-39-18-23)24(30(3,4)44-33)17-26(32)42-27(36)12-11-22-9-7-6-8-10-22/h6-12,14,16,18,24-26,28,38H,13,15,17,19H2,1-5H3/b12-11+/t24-,25+,26+,28-,31+,32+,33+/m1/s1
InChIKeyKLBGJKBYPWKZDT-OBYWQNJGSA-N
MW610.66 g/mol
LogP4.02
Rot. Bonds8

About [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate

[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate (PubChem CID 11578068) has the molecular formula C33H38O11 and a molecular weight of 610.66 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
PubChem CID11578068
Molecular FormulaC33H38O11
Molecular Weight610.66 g/mol
Exact Mass610.24
IUPAC Name[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)/C=C/c1ccccc1)[C@H]3OC(=O)c1ccoc1
InChIInChI=1S/C33H38O11/c1-20(34)40-19-32-25(41-21(2)35)13-15-31(5,38)33(32)28(43-29(37)23-14-16-39-18-23)24(30(3,4)44-33)17-26(32)42-27(36)12-11-22-9-7-6-8-10-22/h6-12,14,16,18,24-26,28,38H,13,15,17,19H2,1-5H3/b12-11+/t24-,25+,26+,28-,31+,32+,33+/m1/s1
InChIKeyKLBGJKBYPWKZDT-OBYWQNJGSA-N
XLogP4.02
TPSA147.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate with MolForge

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Related Compounds

[(1S,2S,5S,6S,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
CID 162938251
[(1S,2S,5S,6S,7R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 11398844
[(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162999802
[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162859550
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 56642788
[8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 78097888
[(1S,2S,4S,5R,6R,7S,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 14633727
[(2S,5S,7S,8R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 5322135
[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 163001983
[12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 78385642
[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 163031022
[(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 162941871

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate?
The IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate (CID 11578068) is [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate?
The canonical SMILES for [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)/C=C/c1ccccc1)[C@H]3OC(=O)c1ccoc1.
What is the InChIKey of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate?
The InChIKey is KLBGJKBYPWKZDT-OBYWQNJGSA-N. The full InChI is InChI=1S/C33H38O11/c1-20(34)40-19-32-25(41-21(2)35)13-15-31(5,38)33(32)28(43-29(37)23-14-16-39-18-23)24(30(3,4)44-33)17-26(32)42-27(36)12-11-22-9-7-6-8-10-22/h6-12,14,16,18,24-26,28,38H,13,15,17,19H2,1-5H3/b12-11+/t24-,25+,26+,28-,31+,32+,33+/m1/s1.
What are the key properties of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate?
[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate has a molecular weight of 610.66 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate is sourced from PubChem (CID 11578068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).